methyl 2-(2-bromo-4,5-dimethoxyphenyl)-2-(prop-2-ynylamino)acetate

C14H16BrNO4 — CID 62366681

IUPACmethyl 2-(2-bromo-4,5-dimethoxyphenyl)-2-(prop-2-ynylamino)acetate
SMILESC#CCNC(C(=O)OC)c1cc(OC)c(OC)cc1Br
InChIInChI=1S/C14H16BrNO4/c1-5-6-16-13(14(17)20-4)9-7-11(18-2)12(19-3)8-10(9)15/h1,7-8,13,16H,6H2,2-4H3
InChIKeyOGCSRIQXPXHWEW-UHFFFAOYSA-N
MW342.19 g/mol
LogP1.90
Rot. Bonds6

About methyl 2-(2-bromo-4,5-dimethoxyphenyl)-2-(prop-2-ynylamino)acetate

methyl 2-(2-bromo-4,5-dimethoxyphenyl)-2-(prop-2-ynylamino)acetate (PubChem CID 62366681) has the molecular formula C14H16BrNO4 and a molecular weight of 342.19 g/mol. Its IUPAC name is methyl 2-(2-bromo-4,5-dimethoxyphenyl)-2-(prop-2-ynylamino)acetate.

Molecular Properties

Compound Namemethyl 2-(2-bromo-4,5-dimethoxyphenyl)-2-(prop-2-ynylamino)acetate
PubChem CID62366681
Molecular FormulaC14H16BrNO4
Molecular Weight342.19 g/mol
Exact Mass341.03
IUPAC Namemethyl 2-(2-bromo-4,5-dimethoxyphenyl)-2-(prop-2-ynylamino)acetate
SMILESC#CCNC(C(=O)OC)c1cc(OC)c(OC)cc1Br
InChIInChI=1S/C14H16BrNO4/c1-5-6-16-13(14(17)20-4)9-7-11(18-2)12(19-3)8-10(9)15/h1,7-8,13,16H,6H2,2-4H3
InChIKeyOGCSRIQXPXHWEW-UHFFFAOYSA-N
XLogP1.90
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.19
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(4-bromo-2-fluorophenyl)-2-(prop-2-ynylamino)acetate
CID 62352935
methyl 2-(2-hydroxyphenyl)-2-(prop-2-ynylamino)acetate
CID 116684991
methyl 2-(3-fluoro-4-methoxyphenyl)-2-(prop-2-ynylamino)acetate
CID 65096642
methyl 2-(ethylamino)-2-(2,4,5-trimethoxyphenyl)acetate
CID 60785844
methyl 3-(2-bromo-4,5-dimethoxyphenyl)-2,3-dihydroxypropanoate
CID 171865302
methyl 2-(2,5-difluorophenyl)-2-(prop-2-ynylamino)acetate
CID 55063341
methyl 2-(4-fluoro-2-methylphenyl)-2-(prop-2-ynylamino)acetate
CID 62365461
methyl (3R)-3-amino-3-(2-bromo-4,5-dimethoxyphenyl)propanoate
CID 61149652
ethyl 2-(2-bromo-4,5-dimethoxyphenyl)-2-[2-(3,4-dimethoxyphenyl)ethylamino]acetate
CID 10345147
2-(2-methoxyphenyl)-2-(prop-2-ynylamino)acetic acid
CID 62353700
2-(2-bromo-4,5-dimethoxyphenyl)-2-(butan-2-ylamino)acetic acid
CID 61024269
3-amino-3-(2-bromo-4,5-dimethoxyphenyl)propanamide
CID 54935342

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-bromo-4,5-dimethoxyphenyl)-2-(prop-2-ynylamino)acetate?
The IUPAC name of methyl 2-(2-bromo-4,5-dimethoxyphenyl)-2-(prop-2-ynylamino)acetate (CID 62366681) is methyl 2-(2-bromo-4,5-dimethoxyphenyl)-2-(prop-2-ynylamino)acetate.
What is the SMILES notation for methyl 2-(2-bromo-4,5-dimethoxyphenyl)-2-(prop-2-ynylamino)acetate?
The canonical SMILES for methyl 2-(2-bromo-4,5-dimethoxyphenyl)-2-(prop-2-ynylamino)acetate is C#CCNC(C(=O)OC)c1cc(OC)c(OC)cc1Br.
What is the InChIKey of methyl 2-(2-bromo-4,5-dimethoxyphenyl)-2-(prop-2-ynylamino)acetate?
The InChIKey is OGCSRIQXPXHWEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO4/c1-5-6-16-13(14(17)20-4)9-7-11(18-2)12(19-3)8-10(9)15/h1,7-8,13,16H,6H2,2-4H3.
What are the key properties of methyl 2-(2-bromo-4,5-dimethoxyphenyl)-2-(prop-2-ynylamino)acetate?
methyl 2-(2-bromo-4,5-dimethoxyphenyl)-2-(prop-2-ynylamino)acetate has a molecular weight of 342.19 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-bromo-4,5-dimethoxyphenyl)-2-(prop-2-ynylamino)acetate is sourced from PubChem (CID 62366681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).